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BioLiP

PDB CCD ID: 3L7
Number of entries in BioLiP: 6
Chemical formula: C13 H21 N5 O8 P2
InChI: InChI=1S/C13H21N5O8P2/c19-13-11-12(14-9-15-13)18(10-16-11)2-1-17(4-7-27(20,21)22)3-5-26-6-8-28(23,24)25/h6,8-10H,1-5,7H2,(H,14,15,19)(H2,20,21,22)(H2,23,24,25)/b8-6+
InChIKey: SGNFOZIWXPTVIN-SOFGYWHQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[P](O)(=O)CCN(CCOC=C[P](O)(O)=O)CCn1cnc2C(=O)NC=Nc12
CACTVS 3.385O[P](O)(=O)CCN(CCO\C=C\[P](O)(O)=O)CCn1cnc2C(=O)NC=Nc12
ACDLabs 12.01O=P(O)(O)/C=C/OCCN(CCP(=O)(O)O)CCn1c2N=CNC(=O)c2nc1
OpenEye OEToolkits 1.7.6c1nc2c(n1CCN(CCOC=CP(=O)(O)O)CCP(=O)(O)O)N=CNC2=O
OpenEye OEToolkits 1.7.6c1nc2c(n1CCN(CCO/C=C/P(=O)(O)O)CCP(=O)(O)O)N=CNC2=O
Name:(2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-{[(E)-2-phosphonoethenyl]oxy}ethyl)amino}ethyl)phosphonic acid
ZINC: ZINC000263621037
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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